dc.contributor.author |
van Mourik, T |
en |
dc.contributor.author |
Dingley, Andrew |
en |
dc.coverage.spatial |
United States |
en |
dc.date.accessioned |
2012-03-29T19:18:26Z |
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dc.date.issued |
2007-11-08 |
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dc.identifier.citation |
JOURNAL OF PHYSICAL CHEMISTRY A 111(44):11350-11358 08 Nov 2007 |
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dc.identifier.issn |
1089-5639 |
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dc.identifier.uri |
http://hdl.handle.net/2292/15995 |
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dc.description.abstract |
Density functional theory calculations were used to examine the effect of H-bond cooperativity on the magnitude of the NMR chemical shifts and spin-spin coupling constants in a C(4h)-symmetric G-quartet and in structures consisting of six cyanamide monomers. These included two ring structures (a planar C(6h)-symmetric structure and a nonplanar S(6)-symmetric structure) and two linear chain structures (a fully optimized planar C(s)-symmetric chain and a planar chain structure where all intra-and intermolecular parameters were constrained to be identical). The NMR parameters were computed for the G-quartet and cyanamide structures, as well as for shorter fragments derived from these assemblies without reoptimization. In the ring structures and the chain with identical monomers, the intra-and intermolecular geometries of the cyanamides were identical, thereby allowing the study of cooperative effects in the absence of geometry changes. The magnitude of the |(1)J(NH)| coupling, (1)H and 15 NMR chemical shifts of the H-bonding amino N-H group, and the |(h2)J(NH)| H-bond coupling increased, whereas the size of the |(1)J(NH)| Coupling of the non-H-bonded amino N-H bonds of the first amino group in the chain, which are roughly perpendicular to the H-bonding network, decreased in magnitude when H-bonding monomers were progressively added to extending ring or chain structures. These effects are attributed to electron redistribution induced by the presence of the nearby H-bonding guanine or cyanamide molecules. |
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dc.language |
English |
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dc.publisher |
American Chemical Society |
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dc.relation.ispartofseries |
Journal of Physical Chemistry A |
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dc.rights |
Items in ResearchSpace are protected by copyright, with all rights reserved, unless otherwise indicated. Previously published items are made available in accordance with the copyright policy of the publisher.
Details obtained from http://www.sherpa.ac.uk/romeo/issn/1089-5639/ |
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dc.rights.uri |
https://researchspace.auckland.ac.nz/docs/uoa-docs/rights.htm |
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dc.subject |
Science & Technology |
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dc.subject |
Physical Sciences |
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dc.subject |
Chemistry, Physical |
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dc.subject |
Physics, Atomic, Molecular & Chemical |
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dc.subject |
Chemistry |
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dc.subject |
Physics |
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dc.subject |
SPIN COUPLING-CONSTANTS |
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dc.subject |
N HYDROGEN-BONDS |
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dc.subject |
DENSITY-FUNCTIONAL THEORY |
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dc.subject |
CENTER-DOT-O=C |
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dc.subject |
PROTEIN-FOLDING MODELS |
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dc.subject |
CRICK BASE-PAIRS |
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dc.subject |
SCALAR COUPLINGS |
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dc.subject |
CHEMICAL-SHIFTS |
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dc.subject |
AB-INITIO |
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dc.subject |
SHIELDING CONSTANTS |
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dc.title |
Characterizing the cooperativity in h-bonded amino structures |
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dc.type |
Journal Article |
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dc.identifier.doi |
10.1021/jp072379i |
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pubs.issue |
44 |
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pubs.begin-page |
11350 |
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pubs.volume |
111 |
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dc.rights.holder |
Copyright: American Chemical Society |
en |
dc.identifier.pmid |
17676825 |
en |
pubs.author-url |
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=000250646400023&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=6e41486220adb198d0efde5a3b153e7d |
en |
pubs.end-page |
11358 |
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dc.rights.accessrights |
http://purl.org/eprint/accessRights/RestrictedAccess |
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pubs.subtype |
Article |
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pubs.elements-id |
114368 |
en |
pubs.org-id |
Science |
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pubs.org-id |
Science Research |
en |
pubs.org-id |
Maurice Wilkins Centre (2010-2014) |
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pubs.record-created-at-source-date |
2012-04-02 |
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pubs.dimensions-id |
17676825 |
en |